Identification
- Generic Name
- CoA-S-acetyl 5-bromotryptamine
- DrugBank Accession Number
- DB03341
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for CoA-S-acetyl 5-bromotryptamine (DB03341)
- Weight
- Average: 1046.667
Monoisotopic: 1045.120683996 - Chemical Formula
- C33H47BrN9O17P3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerotonin N-acetyltransferase Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as s-alkyl-coas. These are alkyl sulfides consisting of coenzyme A that carries an S-alkyl substituent.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- S-alkyl-CoAs
- Sub Class
- Not Available
- Direct Parent
- S-alkyl-CoAs
- Alternative Parents
- Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 3-alkylindoles / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates show 22 more
- Substituents
- 3-alkylindole / 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide show 56 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BBDVCGJBELWXIQ-GMHMEAMDSA-N
- InChI
- InChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[({[2-(5-bromo-1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC(=O)N([H])CCC4=CN([H])C5=C4C=C(Br)C=C5)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1kuv
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 2.04 mg/mL ALOGPS logP 0.49 ALOGPS logP -4.1 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 391.45 Å2 Chemaxon Rotatable Bond Count 24 Chemaxon Refractivity 228.42 m3·mol-1 Chemaxon Polarizability 92.57 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8533 Blood Brain Barrier - 0.9012 Caco-2 permeable - 0.6803 P-glycoprotein substrate Substrate 0.8572 P-glycoprotein inhibitor I Inhibitor 0.5506 P-glycoprotein inhibitor II Non-inhibitor 0.9545 Renal organic cation transporter Non-inhibitor 0.9272 CYP450 2C9 substrate Non-substrate 0.8298 CYP450 2D6 substrate Non-substrate 0.7937 CYP450 3A4 substrate Substrate 0.6461 CYP450 1A2 substrate Non-inhibitor 0.7208 CYP450 2C9 inhibitor Non-inhibitor 0.7363 CYP450 2D6 inhibitor Non-inhibitor 0.7687 CYP450 2C19 inhibitor Non-inhibitor 0.7303 CYP450 3A4 inhibitor Non-inhibitor 0.5417 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.77 Ames test Non AMES toxic 0.6122 Carcinogenicity Non-carcinogens 0.7855 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.6428 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9213 hERG inhibition (predictor II) Inhibitor 0.7026
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Arylamine n-acetyltransferase activity
- Specific Function
- Controls the night/day rhythm of melatonin production in the pineal gland. Catalyzes the N-acetylation of serotonin into N-acetylserotonin, the penultimate step in the synthesis of melatonin.
- Gene Name
- AANAT
- Uniprot ID
- Q16613
- Uniprot Name
- Serotonin N-acetyltransferase
- Molecular Weight
- 23343.8 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52